The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations

Journal of Computational Chemistry

Volumn 30, Issue 16, 2009, Pages 2617-2624

  Yin, Wei ^a   Sateesh, Bandaru ^b   Boris, Maryasin ^a   Zipse, Hendrik ^b   Sastry, G N ^a  

^a UNIVERSITY OF MUNICH   (Germany)

^b INDIAN INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

Author keywords

Ab initio calculations; Density functional theory; Organocatalysis; Zwitterionic adducts

Indexed keywords

AB INITIO CALCULATIONS; BASIS FUNCTIONS; CLASS OF METHODS; COMPUTATIONAL TECHNIQUE; DATA SETS; ELECTROPHILES; ENERGY SCHEMES; HYBRID DENSITY FUNCTIONAL METHOD; IONIC STRUCTURE; METHYL VINYL KETONES; ORGANOCATALYSIS; ORGANOCATALYTIC TRANSFORMATION; ZWITTERIONIC ADDUCTS; ZWITTERIONIC STRUCTURE;

CATALYSIS; KETONES; NUCLEOPHILES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY;

EID: 70349934532     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21271     Document Type: Article

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